9 papers · ranked by Valyu relevance
Authors not listed
In molecular machine learning, the choice of the representation of molecules can have a significant impact on model performance. However, understanding the root causes of these performance differences often proves challenging. One promising approach to explore model behavior is representational alignment, which…
Authors not listed
Machine learning models are increasingly applied to heterogeneous materials datasets spanning different synthesis routes, measurement protocols, and structural classes. Although multi-task and representation-learning approaches are commonly used to improve predictive performance, the latent representations learned by…
Yasmine Nahal, Janosch Menke, Julien Martinelli, Markus Heinonen + 5 more
Machine learning (ML) systems have enabled the modelling of quantitative structure-property relationships (QSPR) and structure-activity relationships (QSAR) using existing experimental data to predict target properties for new molecules. These property predictors hold significant potential in accelerating drug…
Authors not listed
Pose prediction of ligands to proteins remains a central challenge of structure-based drug design. Although data leakage and generalizability concerns remain, data-driven methods for pose prediction (i.e. based on deep learning and diffusion) now routinely outperform traditional techniques such as molecular docking. In…
Joseph Redshaw, Darren Ting, Alex Brown, Jonathan Hirst + 1 more
Antimicrobial peptides (AMPs) represent a potential solution to the growing problem of antimicrobial resistance, yet their identification through wet-lab experiments is a costly and timeconsuming process. Accurate computational predictions would allow rapid in silico screening of candidate AMPs, thereby accelerating…
Authors not listed
Severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) and Middle East respiratory syndrome coronavirus (MERS-CoV) are two important targets in current drug discovery, mainly due to the COVID-19 pandemic and the MERS-CoV outbreaks in recent years. An important target of both SARS-CoV-2 and MERS-CoV is the main…
Fergus Boyles, Charlotte M Deane, Garrett Morris
Machine learning scoring functions for protein-ligand binding affinity prediction have been found to consistently outperform classical scoring functions. Structure-based scoring functions for universal affinity prediction typically use features describing interactions derived from the protein-ligand complex, with…
Nihal Dadheech
In our research journey, we undertook a comprehensive exploration of protein-protein interaction (PPI) prediction, with a primary focus on unraveling the intricate web of interactions involving the SARS-CoV-2 virus. Our research endeavor encompassed a multi-faceted approach that seamlessly integrated data…
Victor Daniel Aldas-Bulos, Fabien Plisson
Machine learning models provide an informed and efficient strategy to create novel peptide and protein sequences with the desired profiles. Nevertheless, they are primarily trained on sequences where the tridimensional structures of peptides and proteins are often overlooked. We need a fast and reliable approach to…